1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate

C9H14O5 — CID 14348549

IUPAC1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate
SMILESCCOC(=O)C(C)C(=O)CC(=O)OC
InChIInChI=1S/C9H14O5/c1-4-14-9(12)6(2)7(10)5-8(11)13-3/h6H,4-5H2,1-3H3
InChIKeyRYOXQTVGMGNKAR-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.32
Rot. Bonds5

About 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate

1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate (PubChem CID 14348549) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate
PubChem CID14348549
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate
SMILESCCOC(=O)C(C)C(=O)CC(=O)OC
InChIInChI=1S/C9H14O5/c1-4-14-9(12)6(2)7(10)5-8(11)13-3/h6H,4-5H2,1-3H3
InChIKeyRYOXQTVGMGNKAR-UHFFFAOYSA-N
XLogP0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate (CID 14348549) is 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate is CCOC(=O)C(C)C(=O)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate?
The InChIKey is RYOXQTVGMGNKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-14-9(12)6(2)7(10)5-8(11)13-3/h6H,4-5H2,1-3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate?
1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate has a molecular weight of 202.21 g/mol, XLogP of 0.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-methyl-3-oxopentanedioate is sourced from PubChem (CID 14348549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).